Results 31 to 40 of about 697,276 (400)

Event-Based Circular Detection for AUV Docking Based on Spiking Neural Network

Frontiers in Neurorobotics, 2022
In this paper, a circular objects detection method for Autonomous Underwater Vehicle (AUV) docking is proposed, based on the Dynamic Vision Sensor (DVS) and the Spiking Neural Network (SNN) framework.
Feihu Zhang, Yaohui Zhong, Liyuan Chen, Zhiliang Wang   +3 more
doaj   +1 more source

Anti-tubercular activity and molecular docking studies of indolizine derivatives targeting mycobacterial InhA enzyme

Journal of Enzyme Inhibition and Medicinal Chemistry, 2021
A series of 1,2,3-trisubstituted indolizines (2a–2f, 3a–3d, and 4a–4c) were screened for in vitro whole-cell anti-tubercular activity against the susceptible H37Rv and multidrug-resistant (MDR) Mycobacterium tuberculosis (MTB) strains.
Katharigatta N. Venugopala, Sandeep Chandrashekharappa, Pran Kishore Deb, Christophe Tratrat, Melendhran Pillay, Deepak Chopra, Nizar A. Al-Shar’i, Wafa Hourani, Lina A. Dahabiyeh, Pobitra Borah, Rahul D. Nagdeve, Susanta K. Nayak, Basavaraj Padmashali, Mohamed A. Morsy, Bandar E. Aldhubiab, Mahesh Attimarad, Anroop B. Nair, Nagaraja Sreeharsha, Michelyne Haroun, Sheena Shashikanth, Viresh Mohanlall, Raghuprasad Mailavaram   +21 more
doaj   +1 more source

Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes.

Journal of Medicinal Chemistry, 2006
A novel scoring function to estimate protein-ligand binding affinities has been developed and implemented as the Glide 4.0 XP scoring function and docking protocol.
R. Friesner, R. Murphy, Matthew P. Repasky, L. Frye, J. Greenwood, T. Halgren, P. Sanschagrin, Daniel T. Mainz   +7 more
semanticscholar   +1 more source

Combined Ensemble Docking and Machine Learning in Identification of Therapeutic Agents with Potential Inhibitory Effect on Human CES1

Molecules, 2019
The human carboxylesterase 1 (CES1), responsible for the biotransformation of many diverse therapeutic agents, may contribute to the occurrence of adverse drug reactions and therapeutic failure through drug interactions.
Eliane Briand, Ragnar Thomsen, Kristian Linnet, Henrik Berg Rasmussen, Søren Brunak, Olivier Taboureau   +5 more
doaj   +1 more source

1,3,4-Oxadiazole-naphthalene hybrids as potential VEGFR-2 inhibitors: design, synthesis, antiproliferative activity, apoptotic effect, and in silico studies

Journal of Enzyme Inhibition and Medicinal Chemistry, 2022
In the current work, some 1,3,4-oxadiazole-naphthalene hybrids were designed and synthesised as VEGFR-2 inhibitors. The synthesised compounds were evaluated in vitro for their antiproliferative activity against two human cancer cell lines namely, HepG-2 ...
Mohamed Hagras, Marwa A. Saleh, Rogy R. Ezz Eldin, Abdelrahman A. Abuelkhir, Emad Gamil Khidr, Ahmed A. El-Husseiny, Hesham A. El-Mahdy, Eslam B. Elkaeed, Ibrahim H. Eissa   +8 more
doaj   +1 more source

CB-Dock2: improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting

Nucleic Acids Res., 2022
Protein-ligand blind docking is a powerful method for exploring the binding sites of receptors and the corresponding binding poses of ligands. It has seen wide applications in pharmaceutical and biological researches.
Yang Liu, Xiaocong Yang, Jianhong Gan, Shuang Chen, Zhixiong Xiao, Yang Cao   +5 more
semanticscholar   +1 more source

ESTIRIL-LACTONAS DE Cryptocarya aschersoniana Mez. (Lauraceae Juss.) COM ATIVIDADE CONTRA Meloidogyne spp. E INTERAÇÃO IN SILICO COM PROVÁVEL FUMARASE DEMeloidogyne hapla

Química Nova, 2016
In a previous study, substances with nematicidal properties were detected in the bark of Cryptocarya aschersoniana. Continuing such study, the methanol extract from this plant underwent fractionation guided by in vitro assays with the plant-parasitic ...
Viviane A. C. Campos, Alan R. T. Machado, Willian J. R. Silva, Karina C. Lopes, Willian C. Terra, Vicente P. Campos, Denilson F. Oliveira   +6 more
doaj   +1 more source

Inhibition of GSK_3β by Iridoid Glycosides of Snowberry (Symphoricarpos albus) Effective in the Treatment of Alzheimer’s Disease Using Computational Drug Design Methods

Frontiers in Chemistry, 2021
The inhibition of glycogen synthase kinase-3β (GSK-3β) activity prevents tau hyperphosphorylation and binds it to the microtubule network. Therefore, a GSK-3β inhibitor may be a recommended drug for Alzheimer’s treatment.
Marzieh Eskandarzadeh, Parastou Kordestani-Moghadam, Saeed Pourmand, Javad Khalili Fard, Javad Khalili Fard, Bijan Almassian, Sajjad Gharaghani   +6 more
doaj   +1 more source

Modeling of protein-peptide interactions using the CABS-dock web server for binding site search and flexible docking [PDF]

Methods, 93:72-83, 2016, 2015
Protein-peptide interactions play essential functional roles in living organisms and their structural characterization is a hot subject of current experimental and theoretical research. Computational modeling of the structure of protein-peptide interactions is usually divided into two stages: prediction of the binding site at a protein receptor surface,
arxiv   +1 more source

Benchmarking AlphaFold‐enabled molecular docking predictions for antibiotic discovery

Molecular Systems Biology, 2022
Efficient identification of drug mechanisms of action remains a challenge. Computational docking approaches have been widely used to predict drug binding targets; yet, such approaches depend on existing protein structures, and accurate structural ...
Felix Wong, Aarti Krishnan, Erica J. Zheng, Hannes Stärk, A. Manson, A. Earl, T. Jaakkola, J. J. Collins   +7 more
semanticscholar   +1 more source